Compile Data Set for Download or QSAR

Found 2 hits Enz. Inhib. hit(s) with Target = 'Cytochrome P450 3A4' and Ligand = 'BDBM374998'   

Target/Host (Institution)	Ligand	Target/Host Links	Ligand Links	Trg + Lig Links	Ki nM	ΔG° kJ/mole	IC50 nM	Kd nM	EC50/IC50 nM	koff s-1	kon M-1s-1	pH	Temp °C
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM374998 (N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(2'-f...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(NC(=O)Cc2cnc(c(C)c2)-c2ccnc(F)c2)nc1 Show InChI InChI=1S/C24H25FN6O2/c1-16-11-18(14-28-24(16)19-5-6-26-21(25)13-19)12-23(33)29-22-4-3-20(15-27-22)31-9-7-30(8-10-31)17(2)32/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,27,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 7: 676-80 (2016) Article DOI: 10.1021/acsmedchemlett.6b00038 BindingDB Entry DOI: 10.7270/Q2FB56F9
					More data for this Ligand-Target Pair
Cytochrome P450 3A4 (Homo sapiens (Human))	BDBM374998 (N-(5-(4-acetylpiperazin-1-yl)pyridin-2-yl)-2-(2'-f...) Show SMILES CC(=O)N1CCN(CC1)c1ccc(NC(=O)Cc2cnc(c(C)c2)-c2ccnc(F)c2)nc1 Show InChI InChI=1S/C24H25FN6O2/c1-16-11-18(14-28-24(16)19-5-6-26-21(25)13-19)12-23(33)29-22-4-3-20(15-27-22)31-9-7-30(8-10-31)17(2)32/h3-6,11,13-15H,7-10,12H2,1-2H3,(H,27,29,33)	PDB MMDB Reactome pathway KEGG UniProtKB/SwissProt B.MOAD DrugBank antibodypedia GoogleScholar AffyNet	Purchase MCE PC cid PC sid UniChem	Article PubMed	n/a	n/a	>1.00E+4	n/a	n/a	n/a	n/a	n/a	n/a
Genomics Institute of the Novartis Research Foundation Curated by ChEMBL					Assay Description Inhibition of CYP3A4 (unknown origin)				ACS Med Chem Lett 7: 676-80 (2016) Article DOI: 10.1021/acsmedchemlett.6b00038 BindingDB Entry DOI: 10.7270/Q2FB56F9
					More data for this Ligand-Target Pair